This is not a problem, more of a general query put to the community's expertise for help.
I see (from the tutorials, and also because it's relatively straightforward) how to produce the LO and TO mode raman tensors. How can I go from this output to a complete, computational raman spectrum. I need to produce something that can be compared to lab spectra.
Thanks for any advice,
Lonia
Producing spectra from Abinit output
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ilukacevic
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Re: Producing spectra from Abinit output
Dear loniarf,
it is not straightforward, but in the same time not hard to do it. Following the procedure, described in, for example, Physics of the Earth and Planetary Interiors 174 (2009) 113–121, you will obtain the raman line intensities. Then you will have the positions (from phonon calc.) and the magnitude of the raman lines. The you have to input in some line shape fit, like Lorentzian.
The FWHM you can obtain from two-phonon DOS, which is, I believe, now available in the latest version of ABINIT (thanks to A. Romero - god bless him).
Hope this helps.
Cheers!
Igor L.
it is not straightforward, but in the same time not hard to do it. Following the procedure, described in, for example, Physics of the Earth and Planetary Interiors 174 (2009) 113–121, you will obtain the raman line intensities. Then you will have the positions (from phonon calc.) and the magnitude of the raman lines. The you have to input in some line shape fit, like Lorentzian.
The FWHM you can obtain from two-phonon DOS, which is, I believe, now available in the latest version of ABINIT (thanks to A. Romero - god bless him).
Hope this helps.
Cheers!
Igor L.